5.12. SIESTA

Following version is available.

version	module	execution queue
5.2.2	/work/app/SIESTA/siesta-5.2.2v3/_build-openmpi/Src/siesta	P_030 TP_002 MP_001 CP_001 DP_002 S_001 CS_001
5.4.1	/work/app/SIESTA/siesta-5.4.1/_build-openmpi/Src/siesta	P_030 TP_002 MP_001 CP_001 DP_002 S_001 CS_001

Attention

Execute following command in advance.

module load mkl-only/2025.0.1

module load openmpi/4.1.8_cpu

• Job Submission Script

#!/bin/sh
#PBS -l select=nodes
#PBS -q queue
#PBS -N jobname

module -s load mkl-only/2025.0.1
module -s load openmpi/4.1.8_cpu

cd ${PBS_O_WORKDIR}

mpirun [ -np MPI total tasks ][ -N MPI tasks per node ] -hostfile $PBS_NODEFILE --oversubscribe /work/app/SIESTA/siesta-5.2.2v3/_build-openmpi/Src/siesta < input file > output file 2> error file

• Example

#!/bin/sh
#PBS -l select=1
#PBS -q P_030
#PBS -N siesta

module -s load mkl-only/2025.0.1
module -s load openmpi/4.1.8_cpu

cd ${PBS_O_WORKDIR}

mpirun -np 112 -N 112 -hostfile $PBS_NODEFILE --oversubscribe /work/app/SIESTA/siesta-5.2.2v3/_build-openmpi/Src/siesta < input.fdf > siesta.out 2> siesta.err